1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-phenylpropan-1-one

• ChemBase ID: 221412
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-25-16-8-9-19-17(13-16)18-14-23(12-11-20(18)22-19)21(24)10-7-15-5-3-2-4-6-15/h2-6,8-9,13,22H,7,10-12,14H2,1H3
• InChIKey: HIVAQBPEUOWXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-phenylpropan-1-one

Database IDs

• PubChem SID: 164277322
• PubChem CID: 4966658

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.092724
• LogD (pH = 7.4): 3.0927243
• Log P: 3.0927243
• Molar Refractivity: 99.042 cm^3
• Polarizability: 39.19987 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds